[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

C25H34O14 — CID 146170003

About [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 146170003) has the molecular formula C25H34O14 and a molecular weight of 558.53 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• PubChem CID: 146170003
• Molecular Formula: C25H34O14
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES: C#CCO[C@@H]1OC(C)[C@H](O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C25H34O14/c1-9-10-31-24-22(37-16(7)29)21(36-15(6)28)19(12(3)32-24)39-25-23(38-17(8)30)20(35-14(5)27)18(11(2)33-25)34-13(4)26/h1,11-12,18-25H,10H2,2-8H3/t11?,12?,18-,19-,20?,21?,22?,23?,24+,25-/m0/s1
• InChIKey: OJPCOEHPBIBRQU-UHLPCFLZSA-N
• XLogP: 0.17
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 146170003) is [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate is C#CCO[C@@H]1OC(C)[C@H](O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The InChIKey is OJPCOEHPBIBRQU-UHLPCFLZSA-N. The full InChI is InChI=1S/C25H34O14/c1-9-10-31-24-22(37-16(7)29)21(36-15(6)28)19(12(3)32-24)39-25-23(38-17(8)30)20(35-14(5)27)18(11(2)33-25)34-13(4)26/h1,11-12,18-25H,10H2,2-8H3/t11?,12?,18-,19-,20?,21?,22?,23?,24+,25-/m0/s1.

What are the key properties of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 558.53 g/mol, XLogP of 0.17, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 146170003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).